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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000173
loop_
_publ_author_name
'Moore, P. B.'
_publ_section_title
;
 Substitutions of the type (Sb0.5Fe0.5)-(Ti): The crystal structure of
 melanostibite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1104
_journal_page_last               1109
_journal_volume                  53
_journal_year                    1968
_chemical_formula_sum            'Fe0.5 Mn O3 Sb0.5'
_chemical_name_mineral           Melanostibite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.226
_cell_length_b                   5.226
_cell_length_c                   14.325
_cell_volume                     338.816
_exptl_crystal_density_diffrn    5.638
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Mn (Fe.5 Sb.5) O3'
_cod_database_code               9000173
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mn 0.00000 0.00000 0.13780 1.00000 0.00633
Fe 0.00000 0.00000 0.34730 0.50000 0.00279
Sb 0.00000 0.00000 0.34730 0.50000 0.00279
O 0.28730 -0.02520 0.25590 1.00000 0.00747